5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H14N6OS — CID 66282395

IUPAC5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1csc(C(C)Nc2cc3n[nH]c(=O)n3c(C)n2)n1
InChIInChI=1S/C12H14N6OS/c1-6-5-20-11(13-6)7(2)14-9-4-10-16-17-12(19)18(10)8(3)15-9/h4-5,7,14H,1-3H3,(H,17,19)
InChIKeyZIZWLBJRTFEPFW-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.66
Rot. Bonds3

About 5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282395) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282395
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1csc(C(C)Nc2cc3n[nH]c(=O)n3c(C)n2)n1
InChIInChI=1S/C12H14N6OS/c1-6-5-20-11(13-6)7(2)14-9-4-10-16-17-12(19)18(10)8(3)15-9/h4-5,7,14H,1-3H3,(H,17,19)
InChIKeyZIZWLBJRTFEPFW-UHFFFAOYSA-N
XLogP1.66
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282395) is 5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1csc(C(C)Nc2cc3n[nH]c(=O)n3c(C)n2)n1.
What is the InChIKey of 5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ZIZWLBJRTFEPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-6-5-20-11(13-6)7(2)14-9-4-10-16-17-12(19)18(10)8(3)15-9/h4-5,7,14H,1-3H3,(H,17,19).
What are the key properties of 5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 290.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).